GENERAL INFO

Title: 000262698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2O4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1182.99747653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1327 1.3846 -0.4916 1.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6760 -140.9446 -150.1770 -10.6234 -0.4482 0.6447

JOB |

Energies

Energy Value Units
SCF Done: -1182.99737958 Eh
Zero-point correction 0.361787 Eh
Thermal correction to Energy 0.385612 Eh
Thermal correction to Enthalpy 0.386556 Eh
Thermal correction to Gibbs Free Energy 0.306131 Eh
Sum of electronic and zero-point Energies -1182.635593 Eh
Sum of electronic and thermal Energies -1182.611768 Eh
Sum of electronic and thermal Enthalpies -1182.610823 Eh
Sum of electronic and thermal Free Energies -1182.691249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2252 -1.2397 0.6341 1.8548

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3288 -142.2811 -150.1785 10.4057 -0.6768 -0.3475

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